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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -5120.4093108 | -5120.7821948 | 0.3728840 | 0.0000000 | 5120.7821948 | ||||||
cm-1 | 187.3 | 164.6 | 22.7 | ||||||||
eV | -139333.423 | 0.023 | -139333.400 | -139343.570 | 0.020 | -139343.550 | 10.147 | 0.003 | 10.149 | 0.000 | 139343.570 |